37036
  -OEChem-09292106423D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.4359   -2.6114   -0.0291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    0.0814    2.8131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.5086   -0.2347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    2.9488   -0.1679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    0.2813   -0.3075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    0.1368   -2.5529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.1204    0.3024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    0.0985   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.1030    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -1.0831   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.3311   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    0.0966    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    0.1154   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.0318   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.3824   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    0.2009   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.1211   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    0.1025    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.1147    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    2.2546    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.1205   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    0.0972    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37036

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.18
16 0.18
17 0.18
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 8 10 11 14 15 16 rings
6 9 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000090AC00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0481

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917416632331800305
10498660 4 18409163333651079853
11582403 64 16047238539614077337
11796584 16 18271244907585102614
12119455 92 14129052642939094272
12236239 1 17748541537208991840
12390115 104 18057053415402102145
12714826 92 18130519629024926151
12788726 201 17534362311479586706
12916748 109 18409735049216105133
13140716 1 18266740367454287745
13538477 17 18041552628810382267
13911987 19 16557909078005086040
13965767 371 17536874377653006804
14251757 17 17703513198941136034
14386348 63 17561366196797933430
15042514 8 18337111293222734387
15342168 16 15069205492128909486
16752209 62 18262785376499843795
16945 1 18410847755721749797
18186145 218 17917718954684302208
19049666 15 17703513190171820890
19422 9 17821444664342067274
19862831 5 17603581958531159022
200 152 16588014719336605949
20279233 1 17703793630346288974
20510252 161 18343300400935103897
20600515 1 18342453764039415441
20645477 70 16415484805320188732
20871999 31 18341629117280207532
21065201 7 18342176652806915278
23175994 123 16988848293281554712
23366157 5 17753894905075647499
23402539 116 18411129272904484710
23526113 38 17489586744826445634
23557571 272 18202562865145686032
23559900 14 18130230342341201662
23598291 2 17676205779688043886
2748010 2 18124019398724305797
2838139 119 16226590907087030589
298252 57 18260554406971219122
350125 39 17978511932406175957
474 4 16732989730090636732
6049 1 17775006820744395993
621550 5 17773333420192628339
77492 1 17676483947460736992
8272917 22 16298939849688175587

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
9.25
2.16
1.75
2.74
0.28
-0.45
-1.18
2.26
-3.59
0.21
2.39
-0.12
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.273

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$